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	hartrees
Energy at 0K	-210.799335
Energy at 298.15K	-210.806622
HF Energy	-210.044293
Nuclear repulsion energy	158.718202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3022	18.15
2	A'	3176	3017	32.62
3	A'	3097	2943	4.80
4	A'	3080	2927	12.89
5	A'	2192	2083	0.49
6	A'	1530	1454	11.08
7	A'	1523	1447	7.67
8	A'	1439	1367	4.13
9	A'	1365	1297	5.44
10	A'	1214	1153	1.86
11	A'	1139	1083	3.33
12	A'	956	909	0.56
13	A'	786	747	0.46
14	A'	544	517	0.72
15	A'	355	338	0.16
16	A'	295	280	0.49
17	A'	220	209	2.08
18	A"	3179	3021	11.70
19	A"	3172	3014	0.00
20	A"	3079	2926	14.94
21	A"	1510	1435	3.77
22	A"	1508	1433	0.01
23	A"	1418	1347	4.38
24	A"	1346	1279	0.37
25	A"	1159	1101	2.19
26	A"	993	944	0.26
27	A"	950	903	1.51
28	A"	563	535	0.14
29	A"	230	218	0.01
30	A"	184	174	4.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.422	-2.185	0.000
C2	0.024	-1.080	0.000
C3	-0.448	0.311	0.000
C4	0.024	1.030	1.271
C5	0.024	1.030	-1.271
H6	-1.544	0.274	0.000
H7	-0.362	2.054	1.277
H8	-0.328	0.517	2.169
H9	1.116	1.068	1.299
H10	-0.362	2.054	-1.277
H11	-0.328	0.517	-2.169
H12	1.116	1.068	-1.299

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1749	2.6437	3.4807	3.4807	3.1487	4.4963	3.5458	3.5715	4.4963	3.5458	3.5715
C2	1.1749		1.4689	2.4637	2.4637	2.0714	3.4062	2.7168	2.7381	3.4062	2.7168	2.7381
C3	2.6437	1.4689		1.5350	1.5350	1.0964	2.1626	2.1823	2.1700	2.1626	2.1823	2.1700
C4	3.4807	2.4637	1.5350		2.5420	2.1555	1.0937	1.0926	1.0936	2.7728	3.4960	2.7925
C5	3.4807	2.4637	1.5350	2.5420		2.1555	2.7728	3.4960	2.7925	1.0937	1.0926	1.0936
H6	3.1487	2.0714	1.0964	2.1555	2.1555		2.4897	2.4987	3.0653	2.4897	2.4987	3.0653
H7	4.4963	3.4062	2.1626	1.0937	2.7728	2.4897		1.7772	1.7763	2.5541	3.7735	3.1288
H8	3.5458	2.7168	2.1823	1.0926	3.4960	2.4987	1.7772		1.7742	3.7735	4.3384	3.7968
H9	3.5715	2.7381	2.1700	1.0936	2.7925	3.0653	1.7763	1.7742		3.1288	3.7968	2.5973
H10	4.4963	3.4062	2.1626	2.7728	1.0937	2.4897	2.5541	3.7735	3.1288		1.7772	1.7763
H11	3.5458	2.7168	2.1823	3.4960	1.0926	2.4987	3.7735	4.3384	3.7968	1.7772		1.7742
H12	3.5715	2.7381	2.1700	2.7925	1.0936	3.0653	3.1288	3.7968	2.5973	1.7763	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.900	C2	C3	C4	110.188
C2	C3	C5	110.188	C2	C3	H6	106.805
C3	C4	H7	109.572	C3	C4	H8	111.193
C3	C4	H9	110.155	C3	C5	H10	109.572
C3	C5	H11	111.193	C3	C5	H12	110.155
C4	C3	C5	111.796	C4	C3	H6	108.859
C5	C3	H6	108.859	H7	C4	H8	108.758
H7	C4	H9	108.611	H8	C4	H9	108.496
H10	C5	H11	108.758	H10	C5	H12	108.611
H11	C5	H12	108.496

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)